UCSF

ZINC03882003

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 17 No

Popular Name: ISOALANTOLACTONE ISOALANTOLACTONE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 470-17-7 , [470-17-7]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.45 2.96 -8.67 0 2 0 26 232.323 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP1011630A1; US6153208; WO1999013861A1; WO1999055303A1; WO2000055338A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 1200 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 1200 0.49 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )